S-Ibuprofen - Sample 3 NanED Round Robin, Data: ESR8 & ESR9

S-Ibuprofen

The following submission contains the data collection and processing for the sample s-ibuprofen under the NanEd round-robin project.  Precession Electron Diffraction (PED) was used to collect the dataset on the target crystal.  The dataset was processed with PETS2 and eADT software. The table below summarizes the data collection parameters for the dataset.

General information:

Project

NanED (www.naned.eu)

ESR Project

ESR8 & ESR9 - Round Robin

Project Label

RR3

Sample Label

RR3-S3_PRAHA

Data set Label

RR_Cry8

Instrumental:

Instrument

FEI TECNAI F30 STWIN

Radiation source

FEG

Accelerating voltage

300 kV

Wavelength

0.0197 Å

Probe Type

Nanodiffraction

Beam Diameter

200nm

Beam Convergence

Semi-parallel beam

Detector

US4000 - CCD camera GATAN (16-bit) (bottom mounted)

Number of pixels in the image

1024 x 1024

Pixel size

15 µm x 15 µm

Camera length / Effective Camera length

1000 mm / 1153 mm

Calibration constant (not corrected for Effective Camera length)

0.00252 Å-1/pixel

Hardware Binning

4

Sample description:

Name

S-Ibuprofen

Chemical composition

C13H18O2

Sample source

Sample preparation

Crystals were grinded in an Agatha mortar, and part of the resulting powder was loaded directly on the carbon side of a carbon-coated copper grid (300 mesh). Sample cooled to liquid nitrogen temperature in the pre-specimen chamber.

Experimental:

Data Type

Electron diffraction data - 3D ED

Data collection method

Precession

Temperature (K) used during data collection

77 K

Number of crystals contributing to the data set

1

Number of experimental frames

116

tilt range, tilt step, tilt per frame

-50° to +65°, 1°, 0°

Precession angle

1°

Exposure time per frame

1 s

Software:

Software used for the data collection

Gatan Digital Micrograph software

Software used for processing

PETS2 and eADT

Authorship and bibliography

Author(s) of the data

Laura Gemmrich Hernández (ESR8) & Marco Santucci (ESR9)

Related data

Publication(s)

Files and data formats

Image folder

img: Folder containing images of the diffraction pattern from each frame.

Image format

tiff_16bit_unsigned